Molecule

ID:39969

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FO₃S
Molecular Mass
252.2614632
Exact Mass
252.02564337
Charge
0
InChI
InChI=1S/C12H9FO3S/c13-9-3-1-8(2-4-9)7-16-10-5-6-17-11(10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKey
QTTBIVYSANTOKF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)COc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)OCc1ccc(F)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0774565
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8179398
LogD (pH = 7.4)
0.14024062
Log P
3.253214
Molar Refractivity
61.4963
Polarizability
23.207245
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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